(2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one

C19H38O3Si — CID 99772244

IUPAC(2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one
SMILESC[C@@H]1CCC[C@@H](C(C)(C)O)[C@H](CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C19H38O3Si/c1-14-10-9-11-16(19(5,6)21)15(17(14)20)12-13-22-23(7,8)18(2,3)4/h14-16,21H,9-13H2,1-8H3/t14-,15+,16-/m1/s1
InChIKeyJXFDIHNJJWBFSW-OWCLPIDISA-N
MW342.60 g/mol
LogP4.79
Rot. Bonds5

About (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one

(2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one (PubChem CID 99772244) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one.

Molecular Properties

Compound Name(2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one
PubChem CID99772244
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name(2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one
SMILESC[C@@H]1CCC[C@@H](C(C)(C)O)[C@H](CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C19H38O3Si/c1-14-10-9-11-16(19(5,6)21)15(17(14)20)12-13-22-23(7,8)18(2,3)4/h14-16,21H,9-13H2,1-8H3/t14-,15+,16-/m1/s1
InChIKeyJXFDIHNJJWBFSW-OWCLPIDISA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,7R,11R,15R)-1,16-Bis(tert-butyldimethylsilyloxy)-11-hydroxy-3,7,11,15-tetramethyl-4-hexadecanone
CID 23727962
(2R,3R,4R,5S,7S)-2-hydroxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 57591417
11-[Tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-methylundecan-6-one
CID 176357904
2-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one
CID 101059160

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one?
The IUPAC name of (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one (CID 99772244) is (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one.
What is the SMILES notation for (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one?
The canonical SMILES for (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one is C[C@@H]1CCC[C@@H](C(C)(C)O)[C@H](CCO[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one?
The InChIKey is JXFDIHNJJWBFSW-OWCLPIDISA-N. The full InChI is InChI=1S/C19H38O3Si/c1-14-10-9-11-16(19(5,6)21)15(17(14)20)12-13-22-23(7,8)18(2,3)4/h14-16,21H,9-13H2,1-8H3/t14-,15+,16-/m1/s1.
What are the key properties of (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one?
(2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one has a molecular weight of 342.60 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-hydroxypropan-2-yl)-7-methylcycloheptan-1-one is sourced from PubChem (CID 99772244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).